MMsINC Database Search


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MMsINC code: MMs02348285

Type: Neutral
Formula: C₁₂H₂₀N+

SMILES:

[N+](C(C)c1ccccc1)(CC)(C)C

InChI:

InChI=1/C12H20N/c1-5-13(3,4)11(2)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3/q+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2671 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -1.78037	SlogP: 2.9394	Reactive groups: 0

Topological Properties
Globularity: 0.321659	Sterimol/B1: 2.47957	Sterimol/B2: 3.32401	Sterimol/B3: 4.39943
Sterimol/B4: 5.44273	Sterimol/L: 10.9265

Surface and Volume Properties
Accessible surface: 389.19	Positive charged surface: 282.597	Negative charged surface: 106.592	Volume: 208
Hydrophobic surface: 317.301	Hydrophilic surface: 71.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.